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The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…

The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…

A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and…

We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…

We perform a critical assessment of the accuracy of DFT-based methods in predicting stable phases within the Co-Pt binary alloy. Statistical mechanical analysis applied to zero kelvin DFT predictions yields finite-temperature results that…

Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top-down approach by decoding genomic building blocks of…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…

We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…

Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In metastable fcc alloys, the SFEs determined from density functional theory (DFT)…

Rare earth phosphates have garnered significant interest due to their versatile properties, including high chemical stability, thermal resistance, luminescence, and the ability to adopt various crystalline structures. Density functional…

This work assesses a classical density functional theory (DFT) model for predicting macroscopic static contact angles of pure substances and mixtures by comparison to own experimental data. We employ a DFT with a Helmholtz energy functional…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…

Electronic structure theory provides a foundation for understanding chemical transformations and processes in complex chemical environments. Our work is focused on the NWChemEx project that has selected two interrelated science challenges…